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4774-18-9 molecular structure
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2-(benzyloxy)-6-chloropyrazine

ChemBase ID: 68042
Molecular Formular: C11H9ClN2O
Molecular Mass: 220.65496
Monoisotopic Mass: 220.0403406
SMILES and InChIs

SMILES:
c1(cncc(n1)Cl)OCc1ccccc1
Canonical SMILES:
Clc1cncc(n1)OCc1ccccc1
InChI:
InChI=1S/C11H9ClN2O/c12-10-6-13-7-11(14-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey:
AOYRICZDNURREY-UHFFFAOYSA-N

Cite this record

CBID:68042 http://www.chembase.cn/molecule-68042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)-6-chloropyrazine
IUPAC Traditional name
2-(benzyloxy)-6-chloropyrazine
Synonyms
2-(Benzyloxy)-6-chloropyrazine
CAS Number
4774-18-9
MDL Number
MFCD08691288
PubChem SID
162033774
PubChem CID
11746165

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.523382  LogD (pH = 7.4) 2.5233822 
Log P 2.5233822  Molar Refractivity 58.9996 cm3
Polarizability 22.604221 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
47 - 49°C expand Show data source
Hydrophobicity(logP)
2.732 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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